From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- java/docs/feature/AtomInConjEnvironment.html | 184 +++++++++++++++++++++++++++ 1 file changed, 184 insertions(+) create mode 100644 java/docs/feature/AtomInConjEnvironment.html (limited to 'java/docs/feature/AtomInConjEnvironment.html') diff --git a/java/docs/feature/AtomInConjEnvironment.html b/java/docs/feature/AtomInConjEnvironment.html new file mode 100644 index 0000000..2a3289e --- /dev/null +++ b/java/docs/feature/AtomInConjEnvironment.html @@ -0,0 +1,184 @@ +

Descriptor

Atom in conjugated environment

Atom in conjugated environment. +

Table 1. SMARTS definitions for assigning the conjugated atom property flag

SMARTSDescription
aAromatic atoms
*=,#*-,=*=,#*All butadien analogues
[N,P,O,S]=,#*-[*;!H0]alpha, beta unsaturated (pi effect)
*=,#*-[F,Cl,Br,I]alpha, beta unsaturated (sigma effect)
*=,#*-[N,P,O,S;!H0]alpha, beta unsaturated (pi effect, tautomer)

  Next
  Bibliography
\ No newline at end of file -- cgit v1.2.3